Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:51:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 110 31 3281 3281 509 Max 111 111 32 3282 3282 512 Sum 3967 3967 1145 118121 118121 18381 bravais-lattice index = 14 lattice parameter (alat) = 15.4845 a.u. unit-cell volume = 836.8724 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.484502 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.863503 celldm(5)= 0.863503 celldm(6)= 0.863503 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.863503 0.504344 0.000000 ) a(3) = ( 0.863503 0.233701 0.446931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.712129 -1.036796 ) b(2) = ( 0.000000 1.982772 -1.036796 ) b(3) = ( 0.000000 0.000000 2.237483 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.3196404), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.6392809), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.9589213), wk = 0.0058309 k( 5) = ( 0.0000000 0.2832531 -0.1481137), wk = 0.0058309 k( 6) = ( 0.0000000 0.2832531 0.1715267), wk = 0.0058309 k( 7) = ( 0.0000000 0.2832531 0.4911672), wk = 0.0058309 k( 8) = ( 0.0000000 0.2832531 0.8108076), wk = 0.0058309 k( 9) = ( 0.0000000 0.2832531 -1.1070351), wk = 0.0058309 k( 10) = ( 0.0000000 0.2832531 -0.7873946), wk = 0.0058309 k( 11) = ( 0.0000000 0.2832531 -0.4677542), wk = 0.0058309 k( 12) = ( 0.0000000 0.5665063 -0.2962275), wk = 0.0058309 k( 13) = ( 0.0000000 0.5665063 0.0234130), wk = 0.0058309 k( 14) = ( 0.0000000 0.5665063 0.3430534), wk = 0.0058309 k( 15) = ( 0.0000000 0.5665063 0.6626939), wk = 0.0058309 k( 16) = ( 0.0000000 0.5665063 -1.2551488), wk = 0.0058309 k( 17) = ( 0.0000000 0.5665063 -0.9355084), wk = 0.0058309 k( 18) = ( 0.0000000 0.5665063 -0.6158679), wk = 0.0058309 k( 19) = ( 0.0000000 0.8497594 -0.4443412), wk = 0.0058309 k( 20) = ( 0.0000000 0.8497594 -0.1247008), wk = 0.0058309 k( 21) = ( 0.0000000 0.8497594 0.1949397), wk = 0.0058309 k( 22) = ( 0.0000000 0.8497594 0.5145801), wk = 0.0058309 k( 23) = ( 0.0000000 0.8497594 -1.4032626), wk = 0.0058309 k( 24) = ( 0.0000000 0.8497594 -1.0836221), wk = 0.0058309 k( 25) = ( 0.0000000 0.8497594 -0.7639817), wk = 0.0058309 k( 26) = ( 0.1428571 -0.2445898 -0.1481137), wk = 0.0058309 k( 27) = ( 0.1428571 -0.2445898 0.1715267), wk = 0.0058309 k( 28) = ( 0.1428571 -0.2445898 0.4911672), wk = 0.0058309 k( 29) = ( 0.1428571 -0.2445898 0.8108076), wk = 0.0058309 k( 30) = ( 0.1428571 -0.2445898 -1.1070351), wk = 0.0058309 k( 31) = ( 0.1428571 -0.2445898 -0.7873946), wk = 0.0058309 k( 32) = ( 0.1428571 -0.2445898 -0.4677542), wk = 0.0058309 k( 33) = ( 0.1428571 0.0386633 -0.2962275), wk = 0.0058309 k( 34) = ( 0.1428571 0.0386633 0.0234130), wk = 0.0058309 k( 35) = ( 0.1428571 0.0386633 0.3430534), wk = 0.0058309 k( 36) = ( 0.1428571 0.0386633 0.6626939), wk = 0.0058309 k( 37) = ( 0.1428571 0.0386633 -1.2551488), wk = 0.0058309 k( 38) = ( 0.1428571 0.0386633 -0.9355084), wk = 0.0058309 k( 39) = ( 0.1428571 0.0386633 -0.6158679), wk = 0.0058309 k( 40) = ( 0.1428571 0.3219165 -0.4443412), wk = 0.0058309 k( 41) = ( 0.1428571 0.3219165 -0.1247008), wk = 0.0058309 k( 42) = ( 0.1428571 0.3219165 0.1949397), wk = 0.0058309 k( 43) = ( 0.1428571 0.3219165 0.5145801), wk = 0.0058309 k( 44) = ( 0.1428571 0.3219165 -1.4032626), wk = 0.0058309 k( 45) = ( 0.1428571 0.3219165 -1.0836221), wk = 0.0058309 k( 46) = ( 0.1428571 0.3219165 -0.7639817), wk = 0.0058309 k( 47) = ( 0.1428571 0.6051696 -0.5924550), wk = 0.0058309 k( 48) = ( 0.1428571 0.6051696 -0.2728145), wk = 0.0058309 k( 49) = ( 0.1428571 0.6051696 0.0468259), wk = 0.0058309 k( 50) = ( 0.1428571 0.6051696 0.3664664), wk = 0.0058309 k( 51) = ( 0.1428571 0.6051696 -1.5513763), wk = 0.0058309 k( 52) = ( 0.1428571 0.6051696 -1.2317359), wk = 0.0058309 k( 53) = ( 0.1428571 0.6051696 -0.9120954), wk = 0.0058309 k( 54) = ( 0.1428571 -1.0943492 0.2962275), wk = 0.0058309 k( 55) = ( 0.1428571 -1.0943492 0.6158679), wk = 0.0058309 k( 56) = ( 0.1428571 -1.0943492 0.9355084), wk = 0.0058309 k( 57) = ( 0.1428571 -1.0943492 1.2551488), wk = 0.0058309 k( 58) = ( 0.1428571 -1.0943492 -0.6626939), wk = 0.0058309 k( 59) = ( 0.1428571 -1.0943492 -0.3430534), wk = 0.0058309 k( 60) = ( 0.1428571 -1.0943492 -0.0234130), wk = 0.0058309 k( 61) = ( 0.1428571 -0.8110961 0.1481137), wk = 0.0058309 k( 62) = ( 0.1428571 -0.8110961 0.4677542), wk = 0.0058309 k( 63) = ( 0.1428571 -0.8110961 0.7873946), wk = 0.0058309 k( 64) = ( 0.1428571 -0.8110961 1.1070351), wk = 0.0058309 k( 65) = ( 0.1428571 -0.8110961 -0.8108076), wk = 0.0058309 k( 66) = ( 0.1428571 -0.8110961 -0.4911672), wk = 0.0058309 k( 67) = ( 0.1428571 -0.8110961 -0.1715267), wk = 0.0058309 k( 68) = ( 0.1428571 -0.5278429 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.5278429 0.3196404), wk = 0.0058309 k( 70) = ( 0.1428571 -0.5278429 0.6392809), wk = 0.0058309 k( 71) = ( 0.1428571 -0.5278429 0.9589213), wk = 0.0058309 k( 72) = ( 0.1428571 -0.5278429 -0.9589213), wk = 0.0058309 k( 73) = ( 0.1428571 -0.5278429 -0.6392809), wk = 0.0058309 k( 74) = ( 0.1428571 -0.5278429 -0.3196404), wk = 0.0058309 k( 75) = ( 0.2857143 -0.4891796 -0.2962275), wk = 0.0058309 k( 76) = ( 0.2857143 -0.4891796 0.0234130), wk = 0.0058309 k( 77) = ( 0.2857143 -0.4891796 0.3430534), wk = 0.0058309 k( 78) = ( 0.2857143 -0.4891796 0.6626939), wk = 0.0058309 k( 79) = ( 0.2857143 -0.4891796 -1.2551488), wk = 0.0058309 k( 80) = ( 0.2857143 -0.4891796 -0.9355084), wk = 0.0058309 k( 81) = ( 0.2857143 -0.4891796 -0.6158679), wk = 0.0058309 k( 82) = ( 0.2857143 -0.2059265 -0.4443412), wk = 0.0058309 k( 83) = ( 0.2857143 -0.2059265 -0.1247008), wk = 0.0058309 k( 84) = ( 0.2857143 -0.2059265 0.1949397), wk = 0.0058309 k( 85) = ( 0.2857143 -0.2059265 0.5145801), wk = 0.0058309 k( 86) = ( 0.2857143 -0.2059265 -1.4032626), wk = 0.0058309 k( 87) = ( 0.2857143 -0.2059265 -1.0836221), wk = 0.0058309 k( 88) = ( 0.2857143 -0.2059265 -0.7639817), wk = 0.0058309 k( 89) = ( 0.2857143 0.0773267 -0.5924550), wk = 0.0058309 k( 90) = ( 0.2857143 0.0773267 -0.2728145), wk = 0.0058309 k( 91) = ( 0.2857143 0.0773267 0.0468259), wk = 0.0058309 k( 92) = ( 0.2857143 0.0773267 0.3664664), wk = 0.0058309 k( 93) = ( 0.2857143 0.0773267 -1.5513763), wk = 0.0058309 k( 94) = ( 0.2857143 0.0773267 -1.2317359), wk = 0.0058309 k( 95) = ( 0.2857143 0.0773267 -0.9120954), wk = 0.0058309 k( 96) = ( 0.2857143 0.3605798 -0.7405687), wk = 0.0058309 k( 97) = ( 0.2857143 0.3605798 -0.4209283), wk = 0.0058309 k( 98) = ( 0.2857143 0.3605798 -0.1012878), wk = 0.0058309 k( 99) = ( 0.2857143 0.3605798 0.2183526), wk = 0.0058309 k( 100) = ( 0.2857143 0.3605798 -1.6994901), wk = 0.0058309 k( 101) = ( 0.2857143 0.3605798 -1.3798496), wk = 0.0058309 k( 102) = ( 0.2857143 0.3605798 -1.0602092), wk = 0.0058309 k( 103) = ( 0.2857143 -1.3389390 0.1481137), wk = 0.0058309 k( 104) = ( 0.2857143 -1.3389390 0.4677542), wk = 0.0058309 k( 105) = ( 0.2857143 -1.3389390 0.7873946), wk = 0.0058309 k( 106) = ( 0.2857143 -1.3389390 1.1070351), wk = 0.0058309 k( 107) = ( 0.2857143 -1.3389390 -0.8108076), wk = 0.0058309 k( 108) = ( 0.2857143 -1.3389390 -0.4911672), wk = 0.0058309 k( 109) = ( 0.2857143 -1.3389390 -0.1715267), wk = 0.0058309 k( 110) = ( 0.2857143 -1.0556859 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -1.0556859 0.3196404), wk = 0.0058309 k( 112) = ( 0.2857143 -1.0556859 0.6392809), wk = 0.0058309 k( 113) = ( 0.2857143 -1.0556859 0.9589213), wk = 0.0058309 k( 114) = ( 0.2857143 -1.0556859 -0.9589213), wk = 0.0058309 k( 115) = ( 0.2857143 -1.0556859 -0.6392809), wk = 0.0058309 k( 116) = ( 0.2857143 -1.0556859 -0.3196404), wk = 0.0058309 k( 117) = ( 0.2857143 -0.7724327 -0.1481137), wk = 0.0058309 k( 118) = ( 0.2857143 -0.7724327 0.1715267), wk = 0.0058309 k( 119) = ( 0.2857143 -0.7724327 0.4911672), wk = 0.0058309 k( 120) = ( 0.2857143 -0.7724327 0.8108076), wk = 0.0058309 k( 121) = ( 0.2857143 -0.7724327 -1.1070351), wk = 0.0058309 k( 122) = ( 0.2857143 -0.7724327 -0.7873946), wk = 0.0058309 k( 123) = ( 0.2857143 -0.7724327 -0.4677542), wk = 0.0058309 k( 124) = ( 0.4285714 -0.7337694 -0.4443412), wk = 0.0058309 k( 125) = ( 0.4285714 -0.7337694 -0.1247008), wk = 0.0058309 k( 126) = ( 0.4285714 -0.7337694 0.1949397), wk = 0.0058309 k( 127) = ( 0.4285714 -0.7337694 0.5145801), wk = 0.0058309 k( 128) = ( 0.4285714 -0.7337694 -1.4032626), wk = 0.0058309 k( 129) = ( 0.4285714 -0.7337694 -1.0836221), wk = 0.0058309 k( 130) = ( 0.4285714 -0.7337694 -0.7639817), wk = 0.0058309 k( 131) = ( 0.4285714 -0.4505163 -0.5924550), wk = 0.0058309 k( 132) = ( 0.4285714 -0.4505163 -0.2728145), wk = 0.0058309 k( 133) = ( 0.4285714 -0.4505163 0.0468259), wk = 0.0058309 k( 134) = ( 0.4285714 -0.4505163 0.3664664), wk = 0.0058309 k( 135) = ( 0.4285714 -0.4505163 -1.5513763), wk = 0.0058309 k( 136) = ( 0.4285714 -0.4505163 -1.2317359), wk = 0.0058309 k( 137) = ( 0.4285714 -0.4505163 -0.9120954), wk = 0.0058309 k( 138) = ( 0.4285714 -0.1672632 -0.7405687), wk = 0.0058309 k( 139) = ( 0.4285714 -0.1672632 -0.4209283), wk = 0.0058309 k( 140) = ( 0.4285714 -0.1672632 -0.1012878), wk = 0.0058309 k( 141) = ( 0.4285714 -0.1672632 0.2183526), wk = 0.0058309 k( 142) = ( 0.4285714 -0.1672632 -1.6994901), wk = 0.0058309 k( 143) = ( 0.4285714 -0.1672632 -1.3798496), wk = 0.0058309 k( 144) = ( 0.4285714 -0.1672632 -1.0602092), wk = 0.0058309 k( 145) = ( 0.4285714 0.1159900 -0.8886825), wk = 0.0058309 k( 146) = ( 0.4285714 0.1159900 -0.5690420), wk = 0.0058309 k( 147) = ( 0.4285714 0.1159900 -0.2494016), wk = 0.0058309 k( 148) = ( 0.4285714 0.1159900 0.0702389), wk = 0.0058309 k( 149) = ( 0.4285714 0.1159900 -1.8476038), wk = 0.0058309 k( 150) = ( 0.4285714 0.1159900 -1.5279634), wk = 0.0058309 k( 151) = ( 0.4285714 0.1159900 -1.2083229), wk = 0.0058309 k( 152) = ( 0.4285714 -1.5835288 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.5835288 0.3196404), wk = 0.0058309 k( 154) = ( 0.4285714 -1.5835288 0.6392809), wk = 0.0058309 k( 155) = ( 0.4285714 -1.5835288 0.9589213), wk = 0.0058309 k( 156) = ( 0.4285714 -1.5835288 -0.9589213), wk = 0.0058309 k( 157) = ( 0.4285714 -1.5835288 -0.6392809), wk = 0.0058309 k( 158) = ( 0.4285714 -1.5835288 -0.3196404), wk = 0.0058309 k( 159) = ( 0.4285714 -1.3002757 -0.1481137), wk = 0.0058309 k( 160) = ( 0.4285714 -1.3002757 0.1715267), wk = 0.0058309 k( 161) = ( 0.4285714 -1.3002757 0.4911672), wk = 0.0058309 k( 162) = ( 0.4285714 -1.3002757 0.8108076), wk = 0.0058309 k( 163) = ( 0.4285714 -1.3002757 -1.1070351), wk = 0.0058309 k( 164) = ( 0.4285714 -1.3002757 -0.7873946), wk = 0.0058309 k( 165) = ( 0.4285714 -1.3002757 -0.4677542), wk = 0.0058309 k( 166) = ( 0.4285714 -1.0170225 -0.2962275), wk = 0.0058309 k( 167) = ( 0.4285714 -1.0170225 0.0234130), wk = 0.0058309 k( 168) = ( 0.4285714 -1.0170225 0.3430534), wk = 0.0058309 k( 169) = ( 0.4285714 -1.0170225 0.6626939), wk = 0.0058309 k( 170) = ( 0.4285714 -1.0170225 -1.2551488), wk = 0.0058309 k( 171) = ( 0.4285714 -1.0170225 -0.9355084), wk = 0.0058309 k( 172) = ( 0.4285714 -1.0170225 -0.6158679), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 118121 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 838, 40) NL pseudopotentials 1.01 Mb ( 419, 158) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.03 Mb ( 3282) G-vector shells 0.02 Mb ( 2678) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 838, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.19 Mb ( 158, 2, 40) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 31.97365, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 46.4 secs per-process dynamical memory: 146.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 137.6 secs total energy = -158.02130322 Ry Harris-Foulkes estimate = -158.24276898 Ry estimated scf accuracy < 0.33289590 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.2 total cpu time spent up to now is 240.0 secs total energy = -157.96892312 Ry Harris-Foulkes estimate = -158.31748908 Ry estimated scf accuracy < 0.85991827 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.4 total cpu time spent up to now is 326.5 secs total energy = -158.15272747 Ry Harris-Foulkes estimate = -158.18997832 Ry estimated scf accuracy < 0.11549211 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 400.3 secs total energy = -158.16833706 Ry Harris-Foulkes estimate = -158.16960486 Ry estimated scf accuracy < 0.00401149 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 5.2 total cpu time spent up to now is 495.8 secs total energy = -158.16923395 Ry Harris-Foulkes estimate = -158.16930737 Ry estimated scf accuracy < 0.00022485 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.03E-07, avg # of iterations = 2.8 total cpu time spent up to now is 572.8 secs total energy = -158.16926829 Ry Harris-Foulkes estimate = -158.16926903 Ry estimated scf accuracy < 0.00000408 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.5 total cpu time spent up to now is 666.6 secs total energy = -158.16927040 Ry Harris-Foulkes estimate = -158.16927043 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-10, avg # of iterations = 2.1 total cpu time spent up to now is 745.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14699 PWs) bands (ev): -40.5067 -40.5067 -40.4834 -40.4834 -40.3481 -40.3481 -40.3473 -40.3473 -29.7590 -29.7590 -12.5691 -12.5691 -11.4705 -11.4705 -11.3831 -11.3831 -4.2993 -4.2993 -3.7209 -3.7209 1.6878 1.6878 4.2638 4.2638 4.2907 4.2907 4.6206 4.6206 4.8776 4.8776 4.9116 4.9116 6.6961 6.6961 7.8922 7.8922 7.9627 7.9627 7.9689 7.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3196 ( 14717 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1982 -4.1982 -3.7063 -3.7063 1.8946 1.8946 3.7701 3.7701 4.0685 4.0685 4.1303 4.1303 4.5026 4.5026 4.6446 4.6446 6.8816 6.8816 7.6818 7.6818 8.5215 8.5215 8.5733 8.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6393 ( 14750 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3487 -40.3487 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9636 -3.9636 -3.6595 -3.6595 2.3872 2.3872 2.9254 2.9254 3.0607 3.0607 3.6363 3.6363 4.1879 4.1879 4.2996 4.2996 6.7655 6.7655 7.7185 7.7185 8.4910 8.4910 9.2686 9.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9589 ( 14758 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7922 -3.7922 -3.5773 -3.5773 2.2480 2.2480 2.3426 2.3426 3.1357 3.1357 3.3414 3.3414 3.8517 3.8517 4.1009 4.1009 6.5953 6.5953 7.5041 7.5041 8.7283 8.7283 9.2435 9.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833-0.1481 ( 14717 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1982 -4.1982 -3.7063 -3.7063 1.8946 1.8946 3.7701 3.7701 4.0685 4.0685 4.1303 4.1303 4.5026 4.5026 4.6446 4.6446 6.8816 6.8816 7.6818 7.6818 8.5215 8.5215 8.5733 8.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833 0.1715 ( 14732 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1897 -4.1897 -3.7178 -3.7178 1.9291 1.9291 3.8121 3.8121 4.0200 4.0200 4.0567 4.0567 4.4664 4.4664 4.6787 4.6787 7.0007 7.0007 7.6710 7.6710 8.4167 8.4167 8.7368 8.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833 0.4912 ( 14737 PWs) bands (ev): -40.5023 -40.5023 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0131 -4.0131 -3.6948 -3.6948 2.3051 2.3051 3.1463 3.1463 3.3414 3.3414 3.7814 3.7814 4.1441 4.1441 4.2536 4.2536 7.1464 7.1464 7.8174 7.8174 8.3534 8.3534 8.5300 8.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833 0.8108 ( 14778 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8070 -3.8070 -3.6231 -3.6231 2.4551 2.4551 2.4951 2.4951 3.1047 3.1047 3.3047 3.3047 3.7696 3.7696 4.0086 4.0086 6.8439 6.8439 7.6704 7.6704 8.5095 8.5095 9.1903 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833-1.1070 ( 14755 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7285 -3.7285 -3.5674 -3.5674 2.1580 2.1580 2.3716 2.3716 3.0916 3.0916 3.3527 3.3527 3.6886 3.6886 3.7860 3.7860 6.8643 6.8643 7.2678 7.2678 8.8260 8.8260 9.6874 9.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833-0.7874 ( 14788 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8022 -3.8022 -3.6288 -3.6288 2.4237 2.4237 2.6930 2.6930 2.9380 2.9380 3.2651 3.2651 3.7618 3.7618 4.0124 4.0124 7.2256 7.2256 7.3964 7.3964 8.2678 8.2678 9.2797 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2833-0.4678 ( 14759 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0289 -4.0289 -3.6754 -3.6754 2.2571 2.2571 3.1852 3.1852 3.3056 3.3056 3.7852 3.7852 4.1599 4.1599 4.3103 4.3103 7.1617 7.1617 7.8098 7.8098 8.2975 8.2975 8.4615 8.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665-0.2962 ( 14750 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3487 -40.3487 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9636 -3.9636 -3.6595 -3.6595 2.3872 2.3872 2.9254 2.9254 3.0607 3.0607 3.6363 3.6363 4.1879 4.1879 4.2996 4.2996 6.7655 6.7655 7.7185 7.7185 8.4910 8.4910 9.2686 9.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665 0.0234 ( 14737 PWs) bands (ev): -40.5023 -40.5023 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0131 -4.0131 -3.6948 -3.6948 2.3051 2.3051 3.1463 3.1463 3.3414 3.3414 3.7814 3.7814 4.1441 4.1441 4.2536 4.2536 7.1464 7.1464 7.8174 7.8174 8.3534 8.3534 8.5299 8.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665 0.3431 ( 14765 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9210 -3.9210 -3.7092 -3.7092 2.5135 2.5135 2.6958 2.6958 3.2669 3.2669 3.7050 3.7050 4.0842 4.0842 4.2152 4.2152 7.0517 7.0517 7.5365 7.5365 7.9535 7.9535 9.0323 9.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665 0.6627 ( 14800 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7556 -3.7556 -3.6783 -3.6783 2.2356 2.2356 2.6820 2.6820 3.2894 3.2894 3.3412 3.3412 3.7062 3.7062 3.9523 3.9523 6.6941 6.6941 7.7492 7.7492 8.0644 8.0644 9.4043 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665-1.2551 ( 14793 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6600 -3.6600 -3.6037 -3.6037 2.1883 2.1883 2.4837 2.4837 2.8310 2.8310 3.2501 3.2501 3.6453 3.6453 3.8450 3.8450 6.3669 6.3669 8.0777 8.0777 8.8923 8.8923 9.3435 9.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665-0.9355 ( 14787 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6462 -3.6462 -3.6183 -3.6183 2.2011 2.2011 2.6573 2.6573 2.7451 2.7451 3.2375 3.2375 3.4534 3.4534 3.8479 3.8479 6.6080 6.6080 7.9832 7.9832 8.5787 8.5787 9.5899 9.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5665-0.6159 ( 14788 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8022 -3.8022 -3.6288 -3.6288 2.4237 2.4237 2.6930 2.6930 2.9380 2.9380 3.2651 3.2651 3.7618 3.7618 4.0124 4.0124 7.2256 7.2256 7.3964 7.3964 8.2678 8.2678 9.2798 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498-0.4443 ( 14758 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7922 -3.7922 -3.5773 -3.5773 2.2480 2.2480 2.3426 2.3426 3.1357 3.1357 3.3414 3.3414 3.8517 3.8517 4.1009 4.1009 6.5953 6.5953 7.5041 7.5041 8.7283 8.7283 9.2435 9.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498-0.1247 ( 14778 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8070 -3.8070 -3.6231 -3.6231 2.4551 2.4551 2.4951 2.4951 3.1047 3.1047 3.3047 3.3047 3.7696 3.7696 4.0086 4.0086 6.8439 6.8439 7.6704 7.6704 8.5095 8.5095 9.1903 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498 0.1949 ( 14800 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7556 -3.7556 -3.6783 -3.6783 2.2356 2.2356 2.6820 2.6820 3.2894 3.2894 3.3412 3.3412 3.7062 3.7062 3.9523 3.9523 6.6941 6.6941 7.7492 7.7492 8.0644 8.0644 9.4043 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498 0.5146 ( 14788 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7046 -3.7046 -3.6702 -3.6702 1.8697 1.8697 2.6248 2.6248 3.5263 3.5263 3.5864 3.5864 3.8245 3.8245 3.8494 3.8494 6.1318 6.1318 7.1518 7.1518 8.0548 8.0548 9.7520 9.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498-1.4033 ( 14785 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6713 -3.6713 -3.6268 -3.6268 1.8657 1.8657 2.6279 2.6279 3.1165 3.1165 3.5269 3.5269 3.7803 3.7803 3.8148 3.8148 6.0081 6.0081 7.8059 7.8059 8.3030 8.3030 9.3773 9.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498-1.0836 ( 14793 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6600 -3.6600 -3.6037 -3.6037 2.1883 2.1883 2.4837 2.4837 2.8310 2.8310 3.2501 3.2501 3.6453 3.6453 3.8450 3.8450 6.3669 6.3669 8.0777 8.0777 8.8923 8.8923 9.3435 9.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8498-0.7640 ( 14755 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7285 -3.7285 -3.5674 -3.5674 2.1580 2.1580 2.3716 2.3716 3.0916 3.0916 3.3527 3.3527 3.6886 3.6886 3.7860 3.7860 6.8643 6.8643 7.2678 7.2678 8.8260 8.8260 9.6888 9.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446-0.1481 ( 14717 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1982 -4.1982 -3.7063 -3.7063 1.8946 1.8946 3.7701 3.7701 4.0685 4.0685 4.1303 4.1303 4.5026 4.5026 4.6446 4.6446 6.8816 6.8816 7.6818 7.6818 8.5215 8.5215 8.5733 8.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446 0.1715 ( 14732 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1897 -4.1897 -3.7178 -3.7178 1.9291 1.9291 3.8121 3.8121 4.0200 4.0200 4.0567 4.0567 4.4664 4.4664 4.6787 4.6787 7.0007 7.0007 7.6710 7.6710 8.4167 8.4167 8.7368 8.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446 0.4912 ( 14737 PWs) bands (ev): -40.5023 -40.5023 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0131 -4.0131 -3.6948 -3.6948 2.3051 2.3051 3.1463 3.1463 3.3414 3.3414 3.7814 3.7814 4.1441 4.1441 4.2536 4.2536 7.1464 7.1464 7.8174 7.8174 8.3534 8.3534 8.5299 8.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446 0.8108 ( 14778 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8070 -3.8070 -3.6231 -3.6231 2.4551 2.4551 2.4951 2.4951 3.1047 3.1047 3.3047 3.3047 3.7696 3.7696 4.0086 4.0086 6.8439 6.8439 7.6704 7.6704 8.5095 8.5095 9.1903 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446-1.1070 ( 14755 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7285 -3.7285 -3.5674 -3.5674 2.1580 2.1580 2.3716 2.3716 3.0916 3.0916 3.3527 3.3527 3.6886 3.6886 3.7860 3.7860 6.8643 6.8643 7.2678 7.2678 8.8260 8.8260 9.6874 9.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446-0.7874 ( 14788 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8022 -3.8022 -3.6288 -3.6288 2.4237 2.4237 2.6930 2.6930 2.9380 2.9380 3.2651 3.2651 3.7618 3.7618 4.0124 4.0124 7.2256 7.2256 7.3964 7.3964 8.2678 8.2678 9.2798 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2446-0.4678 ( 14759 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0289 -4.0289 -3.6754 -3.6754 2.2571 2.2571 3.1852 3.1852 3.3056 3.3056 3.7852 3.7852 4.1599 4.1599 4.3103 4.3103 7.1617 7.1617 7.8098 7.8098 8.2975 8.2975 8.4615 8.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387-0.2962 ( 14732 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1897 -4.1897 -3.7178 -3.7178 1.9291 1.9291 3.8121 3.8121 4.0200 4.0200 4.0567 4.0567 4.4664 4.4664 4.6787 4.6787 7.0007 7.0007 7.6710 7.6710 8.4167 8.4167 8.7368 8.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387 0.0234 ( 14723 PWs) bands (ev): -40.5067 -40.5067 -40.4834 -40.4834 -40.3481 -40.3481 -40.3473 -40.3473 -29.7590 -29.7590 -12.5691 -12.5691 -11.4705 -11.4705 -11.3831 -11.3831 -4.2762 -4.2762 -3.7538 -3.7538 1.7870 1.7870 4.2856 4.2856 4.3127 4.3127 4.3164 4.3164 4.8440 4.8440 4.8795 4.8795 7.0338 7.0338 7.9327 7.9327 7.9900 7.9900 7.9941 7.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387 0.3431 ( 14772 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1651 -4.1651 -3.7504 -3.7504 2.0302 2.0302 3.7463 3.7463 3.9500 3.9500 4.1339 4.1339 4.4141 4.4141 4.5477 4.5477 7.0750 7.0750 7.7994 7.7994 8.4248 8.4249 8.6463 8.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387 0.6627 ( 14753 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.9445 -3.9445 -3.6820 -3.6820 2.3644 2.3644 2.9426 2.9426 3.1449 3.1449 3.6705 3.6705 4.1244 4.1244 4.2460 4.2460 6.6036 6.6036 7.7160 7.7160 8.6590 8.6590 9.4464 9.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387-1.2551 ( 14773 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7923 -3.7923 -3.5767 -3.5767 2.0791 2.0791 2.4309 2.4309 3.2888 3.2888 3.3691 3.3691 3.8732 3.8732 4.0598 4.0598 6.4008 6.4008 7.4175 7.4175 8.7331 8.7331 9.3667 9.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387-0.9355 ( 14770 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7724 -3.7724 -3.5995 -3.5995 2.1113 2.1113 2.5298 2.5298 3.1195 3.1195 3.3684 3.3684 3.8485 3.8485 4.0617 4.0617 6.6290 6.6290 7.3623 7.3623 8.4035 8.4035 9.2889 9.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0387-0.6159 ( 14773 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9553 -3.9553 -3.6694 -3.6694 2.4458 2.4458 2.8038 2.8038 3.1254 3.1254 3.6491 3.6491 4.1836 4.1836 4.2886 4.2886 6.9471 6.9471 7.6012 7.6012 8.2648 8.2648 9.0636 9.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219-0.4443 ( 14737 PWs) bands (ev): -40.5023 -40.5023 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0131 -4.0131 -3.6948 -3.6948 2.3051 2.3051 3.1463 3.1463 3.3414 3.3414 3.7814 3.7814 4.1441 4.1441 4.2536 4.2536 7.1464 7.1464 7.8174 7.8174 8.3534 8.3534 8.5300 8.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219-0.1247 ( 14772 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1651 -4.1651 -3.7504 -3.7504 2.0302 2.0302 3.7463 3.7463 3.9500 3.9500 4.1339 4.1339 4.4141 4.4141 4.5477 4.5477 7.0750 7.0750 7.7994 7.7994 8.4249 8.4249 8.6463 8.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219 0.1949 ( 14748 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1410 -4.1410 -3.7812 -3.7812 2.1293 2.1293 3.6736 3.6736 3.9185 3.9185 4.0907 4.0907 4.2847 4.2847 4.6349 4.6349 7.3881 7.3881 7.7608 7.7608 8.4087 8.4087 8.8676 8.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219 0.5146 ( 14757 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9681 -3.9681 -3.7479 -3.7479 2.4382 2.4382 3.0319 3.0319 3.4397 3.4397 3.7817 3.7817 4.0682 4.0682 4.1423 4.1423 7.1374 7.1374 7.8376 7.8376 8.4365 8.4365 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219-1.4033 ( 14789 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7961 -3.7961 -3.6346 -3.6346 2.2892 2.2892 2.5371 2.5371 3.2142 3.2142 3.4518 3.4518 3.7602 3.7602 3.9782 3.9782 6.5204 6.5204 7.8426 7.8426 8.4851 8.4851 9.3171 9.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219-1.0836 ( 14782 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7143 -3.7143 -3.5824 -3.5824 2.0096 2.0096 2.5087 2.5087 3.0920 3.0920 3.4653 3.4653 3.6570 3.6570 3.8063 3.8063 6.4651 6.4651 7.5969 7.5969 8.5278 8.5278 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3219-0.7640 ( 14794 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7828 -3.7828 -3.6498 -3.6498 2.3277 2.3277 2.7779 2.7779 3.0037 3.0037 3.2801 3.2801 3.7408 3.7408 3.9940 3.9940 7.0398 7.0398 7.5656 7.5656 8.1024 8.1024 9.3384 9.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052-0.5925 ( 14778 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8070 -3.8070 -3.6231 -3.6231 2.4551 2.4551 2.4951 2.4951 3.1047 3.1047 3.3047 3.3047 3.7696 3.7696 4.0086 4.0086 6.8439 6.8439 7.6704 7.6704 8.5095 8.5095 9.1903 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052-0.2728 ( 14753 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.9445 -3.9445 -3.6820 -3.6820 2.3644 2.3644 2.9426 2.9426 3.1449 3.1449 3.6705 3.6705 4.1244 4.1244 4.2460 4.2460 6.6036 6.6036 7.7160 7.7160 8.6590 8.6590 9.4464 9.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052 0.0468 ( 14757 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9681 -3.9681 -3.7479 -3.7479 2.4382 2.4382 3.0319 3.0319 3.4397 3.4397 3.7817 3.7817 4.0682 4.0682 4.1423 4.1423 7.1374 7.1374 7.8376 7.8376 8.4365 8.4365 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052 0.3665 ( 14754 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.8670 -3.8670 -3.7682 -3.7682 2.5338 2.5338 2.6499 2.6499 3.4942 3.4942 3.7833 3.7833 3.8848 3.8848 4.1137 4.1137 6.9523 6.9523 7.4832 7.4832 7.9846 7.9846 9.1345 9.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052-1.5514 ( 14783 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7475 -3.7475 -3.6863 -3.6863 2.1852 2.1852 2.6160 2.6160 3.3156 3.3156 3.5838 3.5838 3.7071 3.7071 3.8797 3.8797 6.4396 6.4396 7.8415 7.8415 8.0988 8.0988 9.4985 9.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052-1.2317 ( 14812 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6652 -3.6652 -3.5980 -3.5980 2.1813 2.1813 2.4236 2.4236 2.8577 2.8577 3.2501 3.2501 3.7319 3.7319 3.8599 3.8599 6.2531 6.2531 8.0628 8.0628 9.0698 9.0698 9.2922 9.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6052-0.9121 ( 14784 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6516 -3.6516 -3.6127 -3.6127 2.1971 2.1971 2.5836 2.5836 2.7872 2.7872 3.2419 3.2419 3.5189 3.5189 3.8434 3.8434 6.5284 6.5284 8.0127 8.0127 8.7030 8.7030 9.5627 9.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943 0.2962 ( 14755 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7285 -3.7285 -3.5674 -3.5674 2.1580 2.1580 2.3716 2.3716 3.0916 3.0916 3.3527 3.3527 3.6886 3.6886 3.7860 3.7860 6.8643 6.8643 7.2678 7.2678 8.8260 8.8260 9.6890 9.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943 0.6159 ( 14773 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7923 -3.7923 -3.5767 -3.5767 2.0791 2.0791 2.4309 2.4309 3.2888 3.2888 3.3691 3.3691 3.8732 3.8732 4.0598 4.0598 6.4008 6.4008 7.4175 7.4175 8.7331 8.7331 9.3667 9.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943 0.9355 ( 14789 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7961 -3.7961 -3.6346 -3.6346 2.2892 2.2892 2.5371 2.5371 3.2142 3.2142 3.4518 3.4518 3.7602 3.7602 3.9782 3.9782 6.5204 6.5204 7.8426 7.8426 8.4851 8.4851 9.3171 9.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943 1.2551 ( 14783 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7475 -3.7475 -3.6863 -3.6863 2.1852 2.1852 2.6160 2.6160 3.3156 3.3156 3.5838 3.5838 3.7071 3.7071 3.8797 3.8797 6.4395 6.4396 7.8415 7.8415 8.0988 8.0988 9.4984 9.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943-0.6627 ( 14793 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7375 -3.7375 -3.6357 -3.6357 1.8548 1.8548 2.5840 2.5840 3.5311 3.5311 3.6607 3.6607 3.8361 3.8361 3.8684 3.8684 5.9935 5.9935 7.1873 7.1873 8.1606 8.1606 9.8332 9.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943-0.3431 ( 14802 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6898 -3.6898 -3.6079 -3.6079 1.9033 1.9033 2.5984 2.5984 3.1062 3.1062 3.5347 3.5347 3.7069 3.7069 3.8177 3.8177 6.1409 6.1409 7.7703 7.7703 8.3490 8.3490 9.3633 9.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0943-0.0234 ( 14784 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6516 -3.6516 -3.6127 -3.6127 2.1971 2.1971 2.5836 2.5836 2.7872 2.7872 3.2419 3.2419 3.5189 3.5189 3.8434 3.8434 6.5284 6.5284 8.0127 8.0127 8.7030 8.7030 9.5628 9.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111 0.1481 ( 14788 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8022 -3.8022 -3.6288 -3.6288 2.4237 2.4237 2.6930 2.6930 2.9380 2.9380 3.2651 3.2651 3.7618 3.7618 4.0124 4.0124 7.2256 7.2256 7.3964 7.3964 8.2678 8.2678 9.2797 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111 0.4678 ( 14770 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7724 -3.7724 -3.5995 -3.5995 2.1113 2.1113 2.5298 2.5298 3.1195 3.1195 3.3684 3.3684 3.8485 3.8485 4.0617 4.0617 6.6290 6.6290 7.3623 7.3623 8.4035 8.4035 9.2890 9.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111 0.7874 ( 14782 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7143 -3.7143 -3.5824 -3.5824 2.0096 2.0096 2.5087 2.5087 3.0920 3.0920 3.4653 3.4653 3.6570 3.6570 3.8063 3.8063 6.4651 6.4651 7.5969 7.5969 8.5278 8.5278 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111 1.1070 ( 14812 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6652 -3.6652 -3.5980 -3.5980 2.1813 2.1813 2.4236 2.4236 2.8577 2.8577 3.2501 3.2501 3.7319 3.7319 3.8599 3.8599 6.2531 6.2531 8.0628 8.0628 9.0698 9.0698 9.2922 9.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111-0.8108 ( 14802 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6898 -3.6898 -3.6079 -3.6079 1.9033 1.9033 2.5984 2.5984 3.1062 3.1062 3.5347 3.5347 3.7069 3.7069 3.8177 3.8177 6.1409 6.1409 7.7703 7.7703 8.3490 8.3490 9.3633 9.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111-0.4912 ( 14778 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7367 -3.7367 -3.6375 -3.6375 1.9626 1.9626 2.6285 2.6285 3.3037 3.3037 3.4438 3.4438 3.8483 3.8483 3.9585 3.9585 6.4366 6.4366 7.1897 7.1897 8.1421 8.1421 9.4873 9.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8111-0.1715 ( 14794 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7828 -3.7828 -3.6498 -3.6498 2.3277 2.3277 2.7779 2.7779 3.0037 3.0037 3.2801 3.2801 3.7408 3.7408 3.9940 3.9940 7.0398 7.0398 7.5656 7.5656 8.1024 8.1024 9.3384 9.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278 0.0000 ( 14759 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0289 -4.0289 -3.6754 -3.6754 2.2571 2.2571 3.1852 3.1852 3.3056 3.3056 3.7852 3.7852 4.1599 4.1599 4.3103 4.3103 7.1617 7.1617 7.8098 7.8098 8.2975 8.2975 8.4615 8.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278 0.3196 ( 14773 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9553 -3.9553 -3.6694 -3.6694 2.4458 2.4458 2.8038 2.8038 3.1254 3.1254 3.6491 3.6491 4.1836 4.1836 4.2886 4.2886 6.9471 6.9471 7.6012 7.6012 8.2648 8.2648 9.0636 9.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278 0.6393 ( 14794 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7828 -3.7828 -3.6498 -3.6498 2.3277 2.3277 2.7779 2.7779 3.0037 3.0037 3.2801 3.2801 3.7408 3.7408 3.9940 3.9940 7.0398 7.0398 7.5656 7.5656 8.1024 8.1024 9.3384 9.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278 0.9589 ( 14784 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6516 -3.6516 -3.6127 -3.6127 2.1971 2.1971 2.5836 2.5836 2.7872 2.7872 3.2419 3.2419 3.5189 3.5189 3.8434 3.8434 6.5284 6.5284 8.0127 8.0127 8.7030 8.7030 9.5628 9.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278-0.9589 ( 14784 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6516 -3.6516 -3.6127 -3.6127 2.1971 2.1971 2.5836 2.5836 2.7872 2.7872 3.2419 3.2419 3.5189 3.5189 3.8434 3.8434 6.5284 6.5284 8.0127 8.0127 8.7030 8.7030 9.5627 9.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278-0.6393 ( 14794 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7828 -3.7828 -3.6498 -3.6498 2.3277 2.3277 2.7779 2.7779 3.0037 3.0037 3.2801 3.2801 3.7408 3.7408 3.9940 3.9940 7.0398 7.0398 7.5656 7.5656 8.1024 8.1024 9.3384 9.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5278-0.3196 ( 14773 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9553 -3.9553 -3.6694 -3.6694 2.4458 2.4458 2.8038 2.8038 3.1254 3.1254 3.6491 3.6491 4.1836 4.1836 4.2886 4.2886 6.9471 6.9471 7.6012 7.6012 8.2648 8.2648 9.0636 9.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892-0.2962 ( 14750 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3487 -40.3487 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9636 -3.9636 -3.6595 -3.6595 2.3872 2.3872 2.9254 2.9254 3.0607 3.0607 3.6363 3.6363 4.1879 4.1879 4.2996 4.2996 6.7655 6.7655 7.7185 7.7185 8.4910 8.4910 9.2686 9.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892 0.0234 ( 14737 PWs) bands (ev): -40.5023 -40.5023 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0131 -4.0131 -3.6948 -3.6948 2.3051 2.3051 3.1463 3.1463 3.3414 3.3414 3.7814 3.7814 4.1441 4.1441 4.2536 4.2536 7.1464 7.1464 7.8174 7.8174 8.3534 8.3534 8.5300 8.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892 0.3431 ( 14765 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9210 -3.9210 -3.7092 -3.7092 2.5135 2.5135 2.6958 2.6958 3.2669 3.2669 3.7050 3.7050 4.0842 4.0842 4.2152 4.2152 7.0517 7.0517 7.5365 7.5365 7.9535 7.9535 9.0323 9.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892 0.6627 ( 14800 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7556 -3.7556 -3.6783 -3.6783 2.2356 2.2356 2.6820 2.6820 3.2894 3.2894 3.3412 3.3412 3.7062 3.7062 3.9523 3.9523 6.6941 6.6941 7.7492 7.7492 8.0644 8.0644 9.4043 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892-1.2551 ( 14793 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6600 -3.6600 -3.6037 -3.6037 2.1883 2.1883 2.4837 2.4837 2.8310 2.8310 3.2501 3.2501 3.6453 3.6453 3.8450 3.8450 6.3669 6.3669 8.0777 8.0777 8.8923 8.8923 9.3436 9.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892-0.9355 ( 14787 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6462 -3.6462 -3.6183 -3.6183 2.2011 2.2011 2.6573 2.6573 2.7451 2.7451 3.2375 3.2375 3.4534 3.4534 3.8479 3.8479 6.6080 6.6080 7.9832 7.9832 8.5787 8.5787 9.5898 9.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4892-0.6159 ( 14788 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8022 -3.8022 -3.6288 -3.6288 2.4237 2.4237 2.6930 2.6930 2.9380 2.9380 3.2651 3.2651 3.7618 3.7618 4.0124 4.0124 7.2256 7.2256 7.3964 7.3964 8.2678 8.2678 9.2797 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059-0.4443 ( 14737 PWs) bands (ev): -40.5023 -40.5023 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4861 -11.4861 -11.4351 -11.4351 -4.0131 -4.0131 -3.6948 -3.6948 2.3051 2.3051 3.1463 3.1463 3.3414 3.3414 3.7814 3.7814 4.1441 4.1441 4.2536 4.2536 7.1464 7.1464 7.8174 7.8174 8.3534 8.3534 8.5299 8.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059-0.1247 ( 14772 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1651 -4.1651 -3.7504 -3.7504 2.0302 2.0302 3.7463 3.7463 3.9500 3.9500 4.1339 4.1339 4.4141 4.4141 4.5477 4.5477 7.0750 7.0750 7.7994 7.7994 8.4249 8.4249 8.6463 8.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059 0.1949 ( 14748 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1410 -4.1410 -3.7812 -3.7812 2.1293 2.1293 3.6736 3.6736 3.9185 3.9185 4.0907 4.0907 4.2847 4.2847 4.6349 4.6349 7.3881 7.3881 7.7608 7.7608 8.4087 8.4087 8.8676 8.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059 0.5146 ( 14757 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9681 -3.9681 -3.7479 -3.7479 2.4382 2.4382 3.0319 3.0319 3.4397 3.4397 3.7817 3.7817 4.0682 4.0682 4.1423 4.1423 7.1374 7.1374 7.8376 7.8376 8.4365 8.4365 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059-1.4033 ( 14789 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7961 -3.7961 -3.6346 -3.6346 2.2892 2.2892 2.5371 2.5371 3.2142 3.2142 3.4518 3.4518 3.7602 3.7602 3.9782 3.9782 6.5204 6.5204 7.8426 7.8426 8.4851 8.4851 9.3171 9.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059-1.0836 ( 14782 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7143 -3.7143 -3.5824 -3.5824 2.0096 2.0096 2.5087 2.5087 3.0920 3.0920 3.4653 3.4653 3.6570 3.6570 3.8063 3.8063 6.4651 6.4651 7.5969 7.5969 8.5278 8.5278 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2059-0.7640 ( 14794 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7828 -3.7828 -3.6498 -3.6498 2.3277 2.3277 2.7779 2.7779 3.0037 3.0037 3.2801 3.2801 3.7408 3.7408 3.9940 3.9940 7.0398 7.0398 7.5656 7.5656 8.1024 8.1024 9.3384 9.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773-0.5925 ( 14765 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4376 -11.4376 -3.9210 -3.9210 -3.7092 -3.7092 2.5135 2.5135 2.6958 2.6958 3.2669 3.2669 3.7050 3.7050 4.0842 4.0842 4.2152 4.2152 7.0517 7.0517 7.5365 7.5365 7.9535 7.9535 9.0323 9.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773-0.2728 ( 14748 PWs) bands (ev): -40.5051 -40.5051 -40.4838 -40.4838 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.1410 -4.1410 -3.7812 -3.7812 2.1293 2.1293 3.6736 3.6736 3.9185 3.9185 4.0907 4.0907 4.2847 4.2847 4.6349 4.6349 7.3881 7.3881 7.7608 7.7608 8.4087 8.4087 8.8676 8.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773 0.0468 ( 14757 PWs) bands (ev): -40.5067 -40.5067 -40.4834 -40.4834 -40.3481 -40.3481 -40.3473 -40.3473 -29.7590 -29.7590 -12.5691 -12.5691 -11.4705 -11.4705 -11.3831 -11.3831 -4.2104 -4.2104 -3.8409 -3.8409 2.0728 2.0728 3.7105 3.7105 4.3455 4.3455 4.3728 4.3728 4.7620 4.7620 4.7975 4.7975 7.6480 7.6480 8.0192 8.0192 8.0206 8.0206 8.1147 8.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773 0.3665 ( 14769 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0956 -4.0956 -3.8363 -3.8363 2.3173 2.3173 3.4270 3.4270 3.8661 3.8661 4.2394 4.2394 4.3210 4.3210 4.4213 4.4213 7.3784 7.3784 7.9292 7.9292 8.4014 8.4014 8.6555 8.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773-1.5514 ( 14778 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.9012 -3.9012 -3.7312 -3.7312 2.3899 2.3899 2.8453 2.8453 3.3659 3.3659 3.7423 3.7423 3.9858 3.9858 4.1509 4.1509 6.5659 6.5659 7.6118 7.6118 8.6614 8.6614 9.5062 9.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773-1.2317 ( 14777 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7726 -3.7726 -3.5979 -3.5979 1.9259 1.9259 2.5222 2.5222 3.4398 3.4398 3.5021 3.5021 3.8946 3.8946 3.9583 3.9583 6.1329 6.1329 7.2764 7.2764 8.4285 8.4285 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0773-0.9121 ( 14778 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7367 -3.7367 -3.6375 -3.6375 1.9626 1.9626 2.6285 2.6285 3.3037 3.3037 3.4438 3.4438 3.8483 3.8483 3.9585 3.9585 6.4366 6.4366 7.1897 7.1897 8.1421 8.1421 9.4873 9.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606-0.7406 ( 14800 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7556 -3.7556 -3.6783 -3.6783 2.2356 2.2356 2.6820 2.6820 3.2894 3.2894 3.3412 3.3412 3.7062 3.7062 3.9523 3.9523 6.6941 6.6941 7.7492 7.7492 8.0644 8.0644 9.4043 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606-0.4209 ( 14757 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9681 -3.9681 -3.7479 -3.7479 2.4382 2.4382 3.0319 3.0319 3.4397 3.4397 3.7817 3.7817 4.0682 4.0682 4.1423 4.1423 7.1374 7.1374 7.8376 7.8376 8.4365 8.4365 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606-0.1013 ( 14769 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0956 -4.0956 -3.8363 -3.8363 2.3173 2.3173 3.4270 3.4270 3.8661 3.8661 4.2394 4.2394 4.3210 4.3210 4.4213 4.4213 7.3784 7.3784 7.9292 7.9292 8.4014 8.4014 8.6555 8.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606 0.2184 ( 14746 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0603 -4.0603 -3.8769 -3.8769 2.4684 2.4684 3.2191 3.2191 4.0163 4.0163 4.1280 4.1280 4.1713 4.1713 4.5259 4.5259 7.6393 7.6393 8.0451 8.0451 8.4733 8.4733 8.5790 8.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606-1.6995 ( 14770 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9014 -3.9014 -3.8211 -3.8211 2.6216 2.6216 2.8604 2.8604 3.5804 3.5804 3.7462 3.7462 3.9702 3.9702 4.0679 4.0679 7.1604 7.1604 7.8354 7.8354 8.5194 8.5194 8.6062 8.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606-1.3798 ( 14781 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7725 -3.7725 -3.6599 -3.6599 2.1996 2.1996 2.5718 2.5718 3.2794 3.2794 3.6024 3.6024 3.7544 3.7544 3.8939 3.8939 6.3675 6.3675 7.8891 7.8891 8.2450 8.2450 9.5190 9.5190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3606-1.0602 ( 14802 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6898 -3.6898 -3.6079 -3.6079 1.9033 1.9033 2.5984 2.5984 3.1062 3.1062 3.5347 3.5347 3.7069 3.7069 3.8177 3.8177 6.1409 6.1409 7.7703 7.7703 8.3490 8.3490 9.3633 9.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389 0.1481 ( 14793 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6600 -3.6600 -3.6037 -3.6037 2.1883 2.1883 2.4837 2.4837 2.8310 2.8310 3.2501 3.2501 3.6453 3.6453 3.8450 3.8450 6.3669 6.3669 8.0777 8.0777 8.8923 8.8923 9.3436 9.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389 0.4678 ( 14789 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7961 -3.7961 -3.6346 -3.6346 2.2892 2.2892 2.5371 2.5371 3.2142 3.2142 3.4518 3.4518 3.7602 3.7602 3.9782 3.9782 6.5204 6.5204 7.8426 7.8426 8.4851 8.4851 9.3171 9.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389 0.7874 ( 14778 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.9012 -3.9012 -3.7312 -3.7312 2.3899 2.3899 2.8453 2.8453 3.3659 3.3659 3.7423 3.7423 3.9858 3.9858 4.1509 4.1509 6.5659 6.5659 7.6118 7.6118 8.6614 8.6614 9.5062 9.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389 1.1070 ( 14770 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9014 -3.9014 -3.8211 -3.8211 2.6216 2.6216 2.8604 2.8604 3.5804 3.5804 3.7462 3.7462 3.9702 3.9702 4.0679 4.0679 7.1604 7.1604 7.8354 7.8354 8.5194 8.5194 8.6062 8.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389-0.8108 ( 14753 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.8441 -3.8441 -3.7922 -3.7922 2.4564 2.4564 2.7330 2.7330 3.6249 3.6249 3.7564 3.7564 3.8164 3.8164 4.0735 4.0735 6.7084 6.7084 7.5158 7.5158 8.3213 8.3213 9.3083 9.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389-0.4912 ( 14781 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7725 -3.7725 -3.6599 -3.6599 2.1996 2.1996 2.5718 2.5718 3.2794 3.2794 3.6024 3.6024 3.7544 3.7544 3.8939 3.8939 6.3675 6.3675 7.8891 7.8891 8.2450 8.2450 9.5191 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.3389-0.1715 ( 14812 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6652 -3.6652 -3.5980 -3.5980 2.1813 2.1813 2.4236 2.4236 2.8577 2.8577 3.2501 3.2501 3.7319 3.7319 3.8599 3.8599 6.2531 6.2531 8.0628 8.0628 9.0698 9.0698 9.2922 9.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557 0.0000 ( 14787 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6462 -3.6462 -3.6183 -3.6183 2.2011 2.2011 2.6573 2.6573 2.7451 2.7451 3.2375 3.2375 3.4534 3.4534 3.8479 3.8479 6.6080 6.6080 7.9832 7.9832 8.5787 8.5787 9.5899 9.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557 0.3196 ( 14782 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7143 -3.7143 -3.5824 -3.5824 2.0096 2.0096 2.5087 2.5087 3.0920 3.0920 3.4653 3.4653 3.6570 3.6570 3.8063 3.8063 6.4651 6.4651 7.5969 7.5969 8.5278 8.5278 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557 0.6393 ( 14777 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7726 -3.7726 -3.5979 -3.5979 1.9259 1.9259 2.5222 2.5222 3.4398 3.4398 3.5021 3.5021 3.8946 3.8946 3.9583 3.9583 6.1329 6.1329 7.2764 7.2764 8.4285 8.4285 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557 0.9589 ( 14781 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7725 -3.7725 -3.6599 -3.6599 2.1996 2.1996 2.5718 2.5718 3.2794 3.2794 3.6024 3.6024 3.7544 3.7544 3.8939 3.8939 6.3675 6.3675 7.8891 7.8891 8.2450 8.2450 9.5191 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557-0.9589 ( 14781 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7725 -3.7725 -3.6599 -3.6599 2.1996 2.1996 2.5718 2.5718 3.2794 3.2794 3.6024 3.6024 3.7544 3.7544 3.8939 3.8939 6.3675 6.3675 7.8891 7.8891 8.2450 8.2450 9.5190 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557-0.6393 ( 14777 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7726 -3.7726 -3.5979 -3.5979 1.9259 1.9259 2.5222 2.5222 3.4398 3.4398 3.5021 3.5021 3.8946 3.8946 3.9583 3.9583 6.1329 6.1329 7.2764 7.2764 8.4285 8.4285 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0557-0.3196 ( 14782 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7143 -3.7143 -3.5824 -3.5824 2.0096 2.0096 2.5087 2.5087 3.0920 3.0920 3.4653 3.4653 3.6570 3.6570 3.8063 3.8063 6.4651 6.4651 7.5969 7.5969 8.5278 8.5278 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724-0.1481 ( 14788 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8022 -3.8022 -3.6288 -3.6288 2.4237 2.4237 2.6930 2.6930 2.9380 2.9380 3.2651 3.2651 3.7618 3.7618 4.0124 4.0124 7.2256 7.2256 7.3964 7.3964 8.2678 8.2678 9.2797 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724 0.1715 ( 14794 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7828 -3.7828 -3.6498 -3.6498 2.3277 2.3277 2.7779 2.7779 3.0037 3.0037 3.2801 3.2801 3.7408 3.7408 3.9940 3.9940 7.0398 7.0398 7.5656 7.5656 8.1024 8.1024 9.3384 9.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724 0.4912 ( 14778 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7367 -3.7367 -3.6375 -3.6375 1.9626 1.9626 2.6285 2.6285 3.3037 3.3037 3.4438 3.4438 3.8483 3.8483 3.9585 3.9585 6.4366 6.4366 7.1897 7.1897 8.1421 8.1421 9.4873 9.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724 0.8108 ( 14802 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6898 -3.6898 -3.6079 -3.6079 1.9033 1.9033 2.5984 2.5984 3.1062 3.1062 3.5347 3.5347 3.7069 3.7069 3.8177 3.8177 6.1409 6.1409 7.7703 7.7703 8.3490 8.3490 9.3633 9.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724-1.1070 ( 14812 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6652 -3.6652 -3.5980 -3.5980 2.1813 2.1813 2.4236 2.4236 2.8577 2.8577 3.2501 3.2501 3.7319 3.7319 3.8599 3.8599 6.2531 6.2531 8.0628 8.0628 9.0698 9.0698 9.2922 9.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724-0.7874 ( 14782 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7143 -3.7143 -3.5824 -3.5824 2.0096 2.0096 2.5087 2.5087 3.0920 3.0920 3.4653 3.4653 3.6570 3.6570 3.8063 3.8063 6.4651 6.4651 7.5969 7.5969 8.5278 8.5278 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7724-0.4678 ( 14770 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7724 -3.7724 -3.5995 -3.5995 2.1113 2.1113 2.5298 2.5298 3.1195 3.1195 3.3684 3.3684 3.8485 3.8485 4.0617 4.0617 6.6290 6.6290 7.3623 7.3623 8.4035 8.4035 9.2890 9.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338-0.4443 ( 14758 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7922 -3.7922 -3.5773 -3.5773 2.2480 2.2480 2.3426 2.3426 3.1357 3.1357 3.3414 3.3414 3.8517 3.8517 4.1009 4.1009 6.5953 6.5953 7.5041 7.5041 8.7283 8.7283 9.2435 9.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338-0.1247 ( 14778 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8070 -3.8070 -3.6231 -3.6231 2.4551 2.4551 2.4951 2.4951 3.1047 3.1047 3.3047 3.3047 3.7696 3.7696 4.0086 4.0086 6.8439 6.8439 7.6704 7.6704 8.5095 8.5095 9.1903 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338 0.1949 ( 14800 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7556 -3.7556 -3.6783 -3.6783 2.2356 2.2356 2.6820 2.6820 3.2894 3.2894 3.3412 3.3412 3.7062 3.7062 3.9523 3.9523 6.6941 6.6941 7.7492 7.7492 8.0644 8.0644 9.4043 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338 0.5146 ( 14788 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7046 -3.7046 -3.6702 -3.6702 1.8697 1.8697 2.6248 2.6248 3.5263 3.5263 3.5864 3.5864 3.8245 3.8245 3.8494 3.8494 6.1318 6.1318 7.1518 7.1518 8.0548 8.0548 9.7520 9.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338-1.4033 ( 14785 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6713 -3.6713 -3.6268 -3.6268 1.8657 1.8657 2.6279 2.6279 3.1165 3.1165 3.5269 3.5269 3.7803 3.7803 3.8148 3.8148 6.0081 6.0081 7.8059 7.8059 8.3030 8.3030 9.3773 9.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338-1.0836 ( 14793 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6600 -3.6600 -3.6037 -3.6037 2.1883 2.1883 2.4837 2.4837 2.8310 2.8310 3.2501 3.2501 3.6453 3.6453 3.8450 3.8450 6.3669 6.3669 8.0777 8.0777 8.8923 8.8923 9.3435 9.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7338-0.7640 ( 14755 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7285 -3.7285 -3.5674 -3.5674 2.1580 2.1580 2.3716 2.3716 3.0916 3.0916 3.3527 3.3527 3.6886 3.6886 3.7860 3.7860 6.8643 6.8643 7.2678 7.2678 8.8260 8.8260 9.6874 9.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505-0.5925 ( 14778 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.8070 -3.8070 -3.6231 -3.6231 2.4551 2.4551 2.4951 2.4951 3.1047 3.1047 3.3047 3.3047 3.7696 3.7696 4.0086 4.0086 6.8439 6.8439 7.6704 7.6704 8.5095 8.5095 9.1903 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505-0.2728 ( 14753 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.9445 -3.9445 -3.6820 -3.6820 2.3644 2.3644 2.9426 2.9426 3.1449 3.1449 3.6705 3.6705 4.1244 4.1244 4.2460 4.2460 6.6036 6.6036 7.7160 7.7160 8.6590 8.6590 9.4464 9.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505 0.0468 ( 14757 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9681 -3.9681 -3.7479 -3.7479 2.4382 2.4382 3.0319 3.0319 3.4397 3.4397 3.7817 3.7817 4.0682 4.0682 4.1423 4.1423 7.1374 7.1374 7.8376 7.8376 8.4365 8.4365 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505 0.3665 ( 14754 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.8670 -3.8670 -3.7682 -3.7682 2.5338 2.5338 2.6499 2.6499 3.4942 3.4942 3.7833 3.7833 3.8848 3.8848 4.1137 4.1137 6.9523 6.9523 7.4832 7.4832 7.9846 7.9846 9.1345 9.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505-1.5514 ( 14783 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7475 -3.7475 -3.6863 -3.6863 2.1852 2.1852 2.6160 2.6160 3.3156 3.3156 3.5838 3.5838 3.7071 3.7071 3.8797 3.8797 6.4396 6.4396 7.8415 7.8415 8.0988 8.0988 9.4984 9.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505-1.2317 ( 14812 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6652 -3.6652 -3.5980 -3.5980 2.1813 2.1813 2.4236 2.4236 2.8577 2.8577 3.2501 3.2501 3.7319 3.7319 3.8599 3.8599 6.2531 6.2531 8.0628 8.0628 9.0698 9.0698 9.2922 9.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4505-0.9121 ( 14784 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6516 -3.6516 -3.6127 -3.6127 2.1971 2.1971 2.5836 2.5836 2.7872 2.7872 3.2419 3.2419 3.5189 3.5189 3.8434 3.8434 6.5284 6.5284 8.0127 8.0127 8.7030 8.7030 9.5627 9.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673-0.7406 ( 14800 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5163 -11.5163 -11.4533 -11.4533 -3.7556 -3.7556 -3.6783 -3.6783 2.2356 2.2356 2.6820 2.6820 3.2894 3.2894 3.3412 3.3412 3.7062 3.7062 3.9523 3.9523 6.6941 6.6941 7.7492 7.7492 8.0644 8.0644 9.4043 9.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673-0.4209 ( 14757 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9681 -3.9681 -3.7479 -3.7479 2.4382 2.4382 3.0319 3.0319 3.4397 3.4397 3.7817 3.7817 4.0682 4.0682 4.1423 4.1423 7.1374 7.1374 7.8376 7.8376 8.4365 8.4365 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673-0.1013 ( 14769 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0956 -4.0956 -3.8363 -3.8363 2.3173 2.3173 3.4270 3.4270 3.8661 3.8661 4.2394 4.2394 4.3210 4.3210 4.4213 4.4213 7.3784 7.3784 7.9292 7.9292 8.4014 8.4014 8.6555 8.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673 0.2184 ( 14746 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0603 -4.0603 -3.8769 -3.8769 2.4684 2.4684 3.2191 3.2191 4.0163 4.0163 4.1280 4.1280 4.1713 4.1713 4.5259 4.5259 7.6393 7.6393 8.0451 8.0451 8.4733 8.4733 8.5790 8.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673-1.6995 ( 14770 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9014 -3.9014 -3.8211 -3.8211 2.6216 2.6216 2.8604 2.8604 3.5804 3.5804 3.7462 3.7462 3.9702 3.9702 4.0679 4.0679 7.1604 7.1604 7.8354 7.8354 8.5194 8.5194 8.6062 8.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673-1.3798 ( 14781 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7725 -3.7725 -3.6599 -3.6599 2.1996 2.1996 2.5718 2.5718 3.2794 3.2794 3.6024 3.6024 3.7544 3.7544 3.8939 3.8939 6.3675 6.3675 7.8891 7.8891 8.2450 8.2450 9.5190 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1673-1.0602 ( 14802 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6898 -3.6898 -3.6079 -3.6079 1.9033 1.9033 2.5984 2.5984 3.1062 3.1062 3.5347 3.5347 3.7069 3.7069 3.8177 3.8177 6.1409 6.1409 7.7703 7.7703 8.3490 8.3490 9.3633 9.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160-0.8887 ( 14788 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7046 -3.7046 -3.6702 -3.6702 1.8697 1.8697 2.6248 2.6248 3.5263 3.5263 3.5864 3.5864 3.8245 3.8245 3.8494 3.8494 6.1318 6.1318 7.1518 7.1518 8.0548 8.0548 9.7520 9.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160-0.5690 ( 14754 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.8670 -3.8670 -3.7682 -3.7682 2.5338 2.5338 2.6499 2.6499 3.4942 3.4942 3.7833 3.7833 3.8848 3.8848 4.1137 4.1137 6.9523 6.9523 7.4832 7.4832 7.9846 7.9846 9.1345 9.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160-0.2494 ( 14746 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0603 -4.0603 -3.8769 -3.8769 2.4684 2.4684 3.2191 3.2191 4.0163 4.0163 4.1280 4.1280 4.1713 4.1713 4.5259 4.5259 7.6393 7.6393 8.0451 8.0451 8.4733 8.4733 8.5790 8.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160 0.0702 ( 14748 PWs) bands (ev): -40.5067 -40.5067 -40.4834 -40.4834 -40.3481 -40.3481 -40.3474 -40.3474 -29.7590 -29.7590 -12.5691 -12.5691 -11.4704 -11.4704 -11.3831 -11.3831 -4.1198 -4.1198 -3.9483 -3.9483 2.5141 2.5141 3.0811 3.0811 4.4168 4.4168 4.4440 4.4440 4.6739 4.6739 4.7094 4.7094 7.9056 7.9056 8.0079 8.0080 8.0111 8.0111 8.6367 8.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160-1.8476 ( 14784 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0104 -4.0104 -3.9311 -3.9311 2.7007 2.7007 2.9586 2.9586 3.9511 3.9511 4.1961 4.1961 4.2798 4.2798 4.3887 4.3887 7.6243 7.6243 8.0613 8.0613 8.4363 8.4363 8.5665 8.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160-1.5280 ( 14753 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.8441 -3.8441 -3.7922 -3.7922 2.4564 2.4564 2.7330 2.7330 3.6249 3.6249 3.7564 3.7564 3.8164 3.8164 4.0735 4.0735 6.7084 6.7084 7.5158 7.5158 8.3213 8.3213 9.3083 9.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1160-1.2083 ( 14793 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7375 -3.7375 -3.6357 -3.6357 1.8548 1.8548 2.5840 2.5840 3.5311 3.5311 3.6607 3.6607 3.8361 3.8361 3.8684 3.8684 5.9935 5.9935 7.1873 7.1873 8.1606 8.1606 9.8332 9.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835 0.0000 ( 14785 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6713 -3.6713 -3.6268 -3.6268 1.8657 1.8657 2.6279 2.6279 3.1165 3.1165 3.5269 3.5269 3.7803 3.7803 3.8148 3.8148 6.0081 6.0081 7.8059 7.8059 8.3030 8.3030 9.3773 9.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835 0.3196 ( 14783 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7475 -3.7475 -3.6863 -3.6863 2.1852 2.1852 2.6160 2.6160 3.3156 3.3156 3.5838 3.5838 3.7071 3.7071 3.8797 3.8797 6.4396 6.4396 7.8415 7.8415 8.0988 8.0988 9.4985 9.4986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835 0.6393 ( 14770 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9014 -3.9014 -3.8211 -3.8211 2.6216 2.6216 2.8604 2.8604 3.5804 3.5804 3.7462 3.7462 3.9702 3.9702 4.0679 4.0679 7.1604 7.1604 7.8354 7.8354 8.5194 8.5194 8.6062 8.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835 0.9589 ( 14784 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0104 -4.0104 -3.9311 -3.9311 2.7007 2.7007 2.9586 2.9586 3.9511 3.9511 4.1961 4.1961 4.2798 4.2798 4.3887 4.3887 7.6243 7.6243 8.0613 8.0613 8.4363 8.4363 8.5665 8.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835-0.9589 ( 14784 PWs) bands (ev): -40.5051 -40.5051 -40.4839 -40.4839 -40.3486 -40.3486 -40.3478 -40.3478 -29.7570 -29.7570 -12.5783 -12.5783 -11.4742 -11.4742 -11.4059 -11.4059 -4.0104 -4.0104 -3.9311 -3.9311 2.7007 2.7007 2.9586 2.9586 3.9511 3.9511 4.1961 4.1961 4.2798 4.2798 4.3887 4.3887 7.6243 7.6243 8.0613 8.0613 8.4363 8.4363 8.5665 8.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835-0.6393 ( 14770 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9014 -3.9014 -3.8211 -3.8211 2.6216 2.6216 2.8604 2.8604 3.5804 3.5804 3.7462 3.7462 3.9702 3.9702 4.0679 4.0679 7.1604 7.1604 7.8354 7.8354 8.5194 8.5194 8.6062 8.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.5835-0.3196 ( 14783 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7475 -3.7475 -3.6863 -3.6863 2.1852 2.1852 2.6160 2.6160 3.3156 3.3156 3.5838 3.5838 3.7071 3.7071 3.8797 3.8797 6.4396 6.4396 7.8415 7.8415 8.0988 8.0988 9.4985 9.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003-0.1481 ( 14793 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6600 -3.6600 -3.6037 -3.6037 2.1883 2.1883 2.4837 2.4837 2.8310 2.8310 3.2501 3.2501 3.6453 3.6453 3.8450 3.8450 6.3669 6.3669 8.0777 8.0777 8.8923 8.8923 9.3436 9.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003 0.1715 ( 14812 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6652 -3.6652 -3.5980 -3.5980 2.1813 2.1813 2.4236 2.4236 2.8577 2.8577 3.2501 3.2501 3.7319 3.7319 3.8599 3.8599 6.2531 6.2531 8.0628 8.0628 9.0698 9.0698 9.2922 9.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003 0.4912 ( 14781 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7725 -3.7725 -3.6599 -3.6599 2.1996 2.1996 2.5718 2.5718 3.2794 3.2794 3.6024 3.6024 3.7544 3.7544 3.8939 3.8939 6.3675 6.3675 7.8891 7.8891 8.2450 8.2450 9.5191 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003 0.8108 ( 14753 PWs) bands (ev): -40.5011 -40.5011 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.8441 -3.8441 -3.7922 -3.7922 2.4564 2.4564 2.7330 2.7330 3.6249 3.6249 3.7564 3.7564 3.8164 3.8164 4.0735 4.0735 6.7084 6.7084 7.5158 7.5158 8.3213 8.3213 9.3083 9.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003-1.1070 ( 14770 PWs) bands (ev): -40.5024 -40.5024 -40.4849 -40.4849 -40.3494 -40.3494 -40.3485 -40.3485 -29.7539 -29.7539 -12.5941 -12.5941 -11.4860 -11.4860 -11.4351 -11.4351 -3.9014 -3.9014 -3.8211 -3.8211 2.6216 2.6216 2.8604 2.8604 3.5804 3.5804 3.7462 3.7462 3.9702 3.9702 4.0679 4.0679 7.1604 7.1604 7.8354 7.8354 8.5194 8.5194 8.6062 8.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003-0.7874 ( 14778 PWs) bands (ev): -40.5012 -40.5012 -40.4854 -40.4854 -40.3497 -40.3497 -40.3488 -40.3488 -29.7527 -29.7527 -12.6007 -12.6007 -11.4983 -11.4983 -11.4375 -11.4375 -3.9012 -3.9012 -3.7312 -3.7312 2.3899 2.3899 2.8453 2.8453 3.3659 3.3659 3.7423 3.7423 3.9858 3.9858 4.1509 4.1509 6.5659 6.5659 7.6118 7.6118 8.6614 8.6614 9.5062 9.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3003-0.4678 ( 14789 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7961 -3.7961 -3.6346 -3.6346 2.2892 2.2892 2.5371 2.5371 3.2142 3.2142 3.4518 3.4518 3.7602 3.7602 3.9782 3.9782 6.5204 6.5204 7.8426 7.8426 8.4851 8.4851 9.3171 9.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170-0.2962 ( 14755 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.7285 -3.7285 -3.5674 -3.5674 2.1580 2.1580 2.3716 2.3716 3.0916 3.0916 3.3527 3.3527 3.6886 3.6886 3.7860 3.7860 6.8643 6.8643 7.2678 7.2678 8.8260 8.8260 9.6887 9.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170 0.0234 ( 14784 PWs) bands (ev): -40.4941 -40.4941 -40.4898 -40.4898 -40.3510 -40.3510 -40.3498 -40.3498 -29.7478 -29.7478 -12.6258 -12.6258 -11.5246 -11.5246 -11.4727 -11.4727 -3.6516 -3.6516 -3.6127 -3.6127 2.1971 2.1971 2.5836 2.5836 2.7872 2.7872 3.2419 3.2419 3.5189 3.5189 3.8434 3.8434 6.5284 6.5284 8.0127 8.0127 8.7030 8.7030 9.5627 9.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170 0.3431 ( 14802 PWs) bands (ev): -40.4951 -40.4951 -40.4890 -40.4890 -40.3508 -40.3508 -40.3497 -40.3497 -29.7482 -29.7482 -12.6247 -12.6247 -11.5337 -11.5337 -11.4564 -11.4564 -3.6898 -3.6898 -3.6079 -3.6079 1.9033 1.9033 2.5984 2.5984 3.1062 3.1062 3.5347 3.5347 3.7069 3.7069 3.8177 3.8177 6.1409 6.1409 7.7703 7.7703 8.3490 8.3490 9.3633 9.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170 0.6627 ( 14793 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7375 -3.7375 -3.6357 -3.6357 1.8548 1.8548 2.5840 2.5840 3.5311 3.5311 3.6607 3.6607 3.8361 3.8361 3.8684 3.8684 5.9935 5.9935 7.1873 7.1873 8.1606 8.1606 9.8332 9.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170-1.2551 ( 14783 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7475 -3.7475 -3.6863 -3.6863 2.1852 2.1852 2.6160 2.6160 3.3156 3.3156 3.5838 3.5838 3.7071 3.7071 3.8797 3.8797 6.4395 6.4396 7.8415 7.8415 8.0988 8.0988 9.4984 9.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170-0.9355 ( 14789 PWs) bands (ev): -40.4980 -40.4980 -40.4871 -40.4871 -40.3504 -40.3504 -40.3494 -40.3494 -29.7500 -29.7500 -12.6150 -12.6150 -11.5162 -11.5162 -11.4533 -11.4533 -3.7961 -3.7961 -3.6346 -3.6346 2.2892 2.2892 2.5371 2.5371 3.2142 3.2142 3.4518 3.4518 3.7602 3.7602 3.9782 3.9782 6.5204 6.5204 7.8426 7.8426 8.4851 8.4851 9.3171 9.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0170-0.6159 ( 14773 PWs) bands (ev): -40.4968 -40.4968 -40.4878 -40.4878 -40.3506 -40.3506 -40.3495 -40.3495 -29.7492 -29.7492 -12.6203 -12.6203 -11.5333 -11.5333 -11.4436 -11.4436 -3.7923 -3.7923 -3.5767 -3.5767 2.0791 2.0791 2.4309 2.4309 3.2888 3.2888 3.3691 3.3691 3.8732 3.8732 4.0598 4.0598 6.4008 6.4008 7.4175 7.4175 8.7331 8.7331 9.3667 9.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5297 ev ! total energy = -158.16927044 Ry Harris-Foulkes estimate = -158.16927043 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.96515080 Ry hartree contribution = 28.35420477 Ry xc contribution = -41.87238223 Ry ewald contribution = -96.68594219 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrxLi2Px2.save init_run : 43.77s CPU 44.11s WALL ( 1 calls) electrons : 695.82s CPU 698.71s WALL ( 1 calls) Called by init_run: wfcinit : 43.18s CPU 43.42s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 582.59s CPU 585.12s WALL ( 8 calls) sum_band : 111.92s CPU 112.24s WALL ( 8 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.18s CPU 0.19s WALL ( 9 calls) newd : 1.07s CPU 1.11s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.88s CPU 1.91s WALL ( 2924 calls) cegterg : 561.45s CPU 563.43s WALL ( 1376 calls) Called by sum_band: sum_band:bec : 4.77s CPU 4.79s WALL ( 1376 calls) addusdens : 0.91s CPU 0.93s WALL ( 8 calls) Called by *egterg: h_psi : 539.41s CPU 541.02s WALL ( 6567 calls) s_psi : 8.76s CPU 8.96s WALL ( 6567 calls) g_psi : 0.48s CPU 0.51s WALL ( 5019 calls) cdiaghg : 26.53s CPU 26.76s WALL ( 6395 calls) cegterg:over : 7.76s CPU 7.81s WALL ( 5019 calls) cegterg:upda : 8.76s CPU 8.71s WALL ( 5019 calls) cegterg:last : 2.08s CPU 2.14s WALL ( 1376 calls) cdiaghg:chol : 1.69s CPU 1.66s WALL ( 6395 calls) cdiaghg:inve : 0.84s CPU 0.80s WALL ( 6395 calls) cdiaghg:para : 1.55s CPU 1.58s WALL ( 12790 calls) Called by h_psi: h_psi:vloc : 517.96s CPU 519.62s WALL ( 6567 calls) h_psi:vnl : 20.66s CPU 20.58s WALL ( 6567 calls) add_vuspsi : 10.02s CPU 9.80s WALL ( 6567 calls) General routines calbec : 14.10s CPU 14.24s WALL ( 7943 calls) fft : 0.25s CPU 0.23s WALL ( 167 calls) fftw : 572.47s CPU 574.05s WALL ( 763816 calls) Parallel routines fft_scatter : 103.46s CPU 104.32s WALL ( 763983 calls) PWSCF : 12m36.26s CPU 12m47.80s WALL This run was terminated on: 20: 4:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=